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COCONUT Compound

Procumbide

CNP0202808.9 · C15H22O10 · View on COCONUT ↗

2D Structure

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Identifiers

NameProcumbide
IUPAC Name(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(1~{S},2~{R},4~{S},5~{S},6~{S},10~{S})-5,6-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
COCONUT IDCNP0202808.9
CAS20486-27-5
InChIKeyUBAIOTDKPLIEDD-NTRJNKTHSA-N
InChIInChI=1S/C15H22O10/c1-14-9-13(22-3-2-15(9,21)10(20)11(14)25-14)24-12-8(19)7(18)6(17)5(4-16)23-12/h2-3,5-13,16-21H,4H2,1H3/t5-,6-,7+,8-,9-,10+,11+,12+,13+,14-,15+/m1/s1
SMILESC[C@]12O[C@H]1[C@H](O)[C@]1(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12

Properties

Molecular FormulaC15H22O10
Molecular Weight362.33
Exact Mass362.12130
Log P (ALogP)-3.45
TPSA161.60
H-Bond Donors / Acceptors6 / 10
Rotatable Bonds3
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.28
NP-likeness3.26

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassIridoids monoterpenoids
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassCarbohydrates and carbohydrate conjugates

Reported in GR-MAPs Plants

Andrographis paniculata as “Andrographis paniculata” in COCONUT

References (6)

  1. 10.1007/978-3-540-71095-0_4593
  2. 10.1016/0031-9422(91)85273-3
  3. 10.1016/0031-9422(92)80214-Y
  4. 10.1016/S0031-9422(00)81833-6
  5. 10.1248/CPB.31.2296
  6. 10.1248/CPB.35.4429

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.